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GNPS Library Spectrum CCMSLIB00000078857

Ions:

a 1⁺ 2⁺ 3⁺
b 1⁺ 2⁺ 3⁺
c 1⁺ 2⁺ 3⁺
x 1⁺ 2⁺ 3⁺
y 1⁺ 2⁺ 3⁺
z 1⁺ 2⁺ 3⁺
[Deselect All]

Neutral Loss:

NH₃ (*)
H₂O (o)
H₃PO₄ (p)

Immonium ions
Reporter ions

Mass Type:
Mono Avg

Mass Tol:
Th ppm

Peak Assignment:
Most Intense
Nearest Match
Peak Detect

Peak Labels:
Ionm/z
None

Width: 935

Height: 600

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Click and drag in the plot to zoom X: Y: Enable tooltip Plot mass error

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Th

Latest Library Spectrum Information

Spectrum ID	CCMSLIB00000078857
Compound Name	Caffeine
PI	Norberto Lopes
Data Collector	Denise Silva
Pubmed
CAS Number	1958-08-02
Original Submitter	rsilva
Most Recent Revisor	rsilva
Library Quality	Bronze Spectrum
Smiles	CN1C(N(C)C(N=CN2C)=C2C1=O)=O
InChI	InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
Structure
NPAtlas/MIBiG
External Chemical Resources	View All External Resources
Metabolomics Spectrum Resolver	mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00000078857
Precursor M/Z	195.096
Exact Mass	194.08
Charge	1
Adduct	M+H
Ion Source	DI-ESI
Instrument	qTof
Ion Mode	Positive
Spectrum Provenance Input File	Download Provenance File
Download Library Spectrum Peaks	Download Spectrum Peaks
Library Membership	GNPS-LIBRARY
SPLASH Key	splash10-00dr-0900000000-42c6f8fc7b924e9c64f3
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Spectrum Tags

	Type	Description	Database	URL	URL
Datasets ID Hits 1 ~ 11 out of 11 Go to Select columns
checked only
1	Source Environment	Plants			linkout
2	Source Environment	Coffee			linkout
3	Source Environment	Tea			linkout
4	Source Environment	Plant			linkout
5	Source Environment	Plent			linkout
6	Source Environment	Urine			linkout
7	Chemical Family	Drug	Drugbank	https://www.drugbank.ca/drugs/DB00201	linkout
8	Molecular Family	Methylxanthine	Drugbank	https://www.drugbank.ca/drugs/DB00201	linkout
9	Chemical Family	Alkaloid	Drugbank	https://www.drugbank.ca/drugs/DB00201	linkout
10	Drug Class	central nervous system stimulant	Drugbank	https://www.drugbank.ca/drugs/DB00201	linkout
11	Sample Type Detected	Human:Urine	N/A	N/A	linkout

Spectrum Annotation History

	Comment	Compound Name	PI	Adduct	Data_Collector	Precursor_MZ	user_id	Time
Spectrum Annotations and Comments Hits 1 ~ 1 out of 1 Go to Select columns
checked only
1	Comment	Caffeine	Norberto Lopes	M+H	Denise Silva	195.096	rsilva	2014-05-05 05:11:28.0

Spectrum ID Ratings

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Note: This is a spectrum tag that specifically describes the samples this molecules have been observed. The tag type will be listed by default as "Sample Type Detected".